- InChI
- InChI=1S/C26H34O4/c1-7-9-14-23(16-19(3)4)29-25(27)21-12-11-13-22(18-21)26(28)30-24(15-10-8-2)17-20(5)6/h11-13,18-20,23-24H,7-8,16-17H2,1-6H3
- InChI Key
- XIRGDMCTUKOLGX-UHFFFAOYSA-N
- Formula
- C26H34O4
- SMILES
-
CCC#CC(CC(C)C)OC(=O)c1cccc(C(=
O)OC(C#CCC)CC(C)C)c1 - Molecular Weight1
- 410.55
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -500.45 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 57.64 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 102.75 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.06 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 5.656 | Crippen Calculated Property | |
| McVol | 351.120 | ml/mol | McGowan Calculated Property |
| Pc | 1084.92 | kPa | Joback Calculated Property |
| Inp | [2781.00; 2781.00] |
|
|
| Inp | 2781.00 | NIST | |
| Inp | 2781.00 | NIST | |
| Tboil | 646.45 | K | Relay (1.0) Calculated Property |
| Tc | 878.63 | K | Relay (1.0) Calculated Property |
| Tfus | 305.02 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [499.95; 1135.25] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 3.88540e+01 | |||
| Coefficient B | 1.94992e+00 | |||
| Coefficient C | -9.94080e-04 | |||
| Coefficient D | 1.40560e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 499.95 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 610.50 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 710.02 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 798.95 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 877.75 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 946.86 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 1006.72 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1057.77 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1100.47 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1135.25 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, di(2-methyloct-5-yn-4-yl) ester.
Sources
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